REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cro_1_A DATA FIRST_RESID -1 DATA SEQUENCE MQTLSERLKK RRIALKMTQT ELATKAGVKQ QSIQLIEAGV TKRPRFLFEI DATA SEQUENCE AMALNCDPVW LQYGT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 -1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 -1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 0 Q N 0.051 119.840 119.800 -0.019 0.000 2.403 0 Q HA 0.142 4.513 4.340 0.052 0.000 0.203 0 Q C 0.495 176.461 176.000 -0.057 0.000 0.932 0 Q CA 0.603 56.388 55.803 -0.030 0.000 0.945 0 Q CB 0.972 29.704 28.738 -0.009 0.000 1.045 0 Q HN 0.282 nan 8.270 nan 0.000 0.511 1 T N -0.153 114.362 114.554 -0.065 0.000 2.918 1 T HA 0.212 4.594 4.350 0.052 0.000 0.286 1 T C 0.730 175.358 174.700 -0.120 0.000 1.026 1 T CA -0.572 61.480 62.100 -0.079 0.000 1.031 1 T CB 1.326 70.163 68.868 -0.052 0.000 1.046 1 T HN 0.106 nan 8.240 nan 0.000 0.479 2 L N 4.380 125.518 121.223 -0.142 0.000 2.042 2 L HA -0.033 4.339 4.340 0.052 0.000 0.210 2 L C 2.525 179.317 176.870 -0.131 0.000 1.076 2 L CA 2.861 57.594 54.840 -0.179 0.000 0.749 2 L CB -1.067 40.885 42.059 -0.179 0.000 0.893 2 L HN 0.787 nan 8.230 nan 0.000 0.432 3 S N -1.408 114.240 115.700 -0.088 0.000 2.382 3 S HA -0.197 4.304 4.470 0.052 0.000 0.228 3 S C 1.823 176.395 174.600 -0.047 0.000 1.027 3 S CA 1.243 59.408 58.200 -0.057 0.000 0.991 3 S CB -0.721 62.454 63.200 -0.041 0.000 0.823 3 S HN 0.681 nan 8.310 nan 0.000 0.469 4 E N 0.924 121.093 120.200 -0.052 0.000 2.107 4 E HA -0.015 4.367 4.350 0.052 0.000 0.191 4 E C 2.374 178.957 176.600 -0.028 0.000 0.982 4 E CA 0.666 57.047 56.400 -0.032 0.000 0.809 4 E CB -0.097 29.585 29.700 -0.030 0.000 0.756 4 E HN 0.500 nan 8.360 nan 0.000 0.459 5 R N 0.527 120.980 120.500 -0.079 0.000 2.075 5 R HA -0.122 4.249 4.340 0.052 0.000 0.232 5 R C 2.353 178.630 176.300 -0.038 0.000 1.126 5 R CA 0.830 56.864 56.100 -0.110 0.000 0.963 5 R CB -0.140 29.950 30.300 -0.350 0.000 0.858 5 R HN 0.117 nan 8.270 nan 0.000 0.435 6 L N 1.088 122.275 121.223 -0.060 0.000 2.109 6 L HA -0.055 4.316 4.340 0.052 0.000 0.207 6 L C 1.953 178.837 176.870 0.025 0.000 1.086 6 L CA 1.898 56.734 54.840 -0.006 0.000 0.760 6 L CB -0.575 41.465 42.059 -0.031 0.000 0.910 6 L HN 0.044 nan 8.230 nan 0.000 0.437 7 K N -0.617 119.790 120.400 0.011 0.000 2.025 7 K HA -0.185 4.166 4.320 0.052 0.000 0.207 7 K C 2.094 178.714 176.600 0.033 0.000 1.049 7 K CA 1.228 57.525 56.287 0.017 0.000 0.933 7 K CB 0.018 32.522 32.500 0.007 0.000 0.714 7 K HN 0.067 nan 8.250 nan 0.000 0.438 8 K N 0.770 121.198 120.400 0.045 0.000 2.026 8 K HA -0.136 4.215 4.320 0.052 0.000 0.208 8 K C 2.133 178.782 176.600 0.083 0.000 1.048 8 K CA 1.419 57.744 56.287 0.063 0.000 0.929 8 K CB -0.346 32.201 32.500 0.077 0.000 0.713 8 K HN 0.056 nan 8.250 nan 0.000 0.439 9 R N 0.950 121.524 120.500 0.125 0.000 2.075 9 R HA 0.004 4.375 4.340 0.052 0.000 0.232 9 R C 2.211 178.555 176.300 0.074 0.000 1.126 9 R CA 1.638 57.818 56.100 0.134 0.000 0.963 9 R CB -0.324 30.126 30.300 0.251 0.000 0.858 9 R HN 0.183 nan 8.270 nan 0.000 0.435 10 R N 0.115 120.651 120.500 0.061 0.000 2.096 10 R HA -0.117 4.254 4.340 0.052 0.000 0.240 10 R C 2.098 178.413 176.300 0.025 0.000 1.139 10 R CA 2.247 58.369 56.100 0.036 0.000 0.952 10 R CB -0.459 29.857 30.300 0.026 0.000 0.854 10 R HN 0.353 nan 8.270 nan 0.000 0.436 11 I N 0.582 121.168 120.570 0.027 0.000 2.493 11 I HA -0.169 4.033 4.170 0.052 0.000 0.254 11 I C 2.427 178.554 176.117 0.017 0.000 1.160 11 I CA 0.955 62.267 61.300 0.020 0.000 1.445 11 I CB -0.280 37.731 38.000 0.019 0.000 1.086 11 I HN 0.362 nan 8.210 nan 0.000 0.433 12 A N 0.378 123.212 122.820 0.023 0.000 1.969 12 A HA -0.110 4.241 4.320 0.052 0.000 0.218 12 A C 1.897 179.484 177.584 0.005 0.000 1.169 12 A CA 1.209 53.254 52.037 0.014 0.000 0.635 12 A CB -0.414 18.598 19.000 0.019 0.000 0.810 12 A HN 0.324 nan 8.150 nan 0.000 0.445 13 L N -1.261 119.967 121.223 0.007 0.000 2.612 13 L HA 0.182 4.554 4.340 0.052 0.000 0.230 13 L C 0.224 177.094 176.870 0.000 0.000 1.140 13 L CA 0.335 55.175 54.840 0.000 0.000 0.896 13 L CB -0.462 41.598 42.059 0.002 0.000 1.065 13 L HN 0.219 nan 8.230 nan 0.000 0.447 14 K N -0.376 120.026 120.400 0.003 0.000 3.077 14 K HA -0.198 4.154 4.320 0.052 0.000 0.264 14 K C -0.344 176.256 176.600 0.001 0.000 1.008 14 K CA 1.046 57.334 56.287 0.002 0.000 0.740 14 K CB -1.556 30.944 32.500 -0.001 0.000 1.273 14 K HN 0.298 nan 8.250 nan 0.000 0.477 15 M N -0.483 119.119 119.600 0.003 0.000 2.664 15 M HA 0.353 4.864 4.480 0.052 0.000 0.314 15 M C 0.829 177.130 176.300 0.003 0.000 1.200 15 M CA -0.833 54.468 55.300 0.002 0.000 0.916 15 M CB 2.139 34.740 32.600 0.002 0.000 1.717 15 M HN 0.236 nan 8.290 nan 0.000 0.470 16 T N -2.012 112.543 114.554 0.001 0.000 2.912 16 T HA 0.298 4.679 4.350 0.052 0.000 0.280 16 T C 0.613 175.313 174.700 0.000 0.000 0.989 16 T CA -0.743 61.357 62.100 0.000 0.000 0.995 16 T CB 1.201 70.069 68.868 -0.001 0.000 1.077 16 T HN 0.720 nan 8.240 nan 0.000 0.531 17 Q N -0.049 119.751 119.800 0.000 0.000 2.224 17 Q HA -0.062 4.310 4.340 0.052 0.000 0.203 17 Q C 2.268 178.266 176.000 -0.003 0.000 0.970 17 Q CA 1.601 57.404 55.803 0.000 0.000 0.865 17 Q CB -0.392 28.347 28.738 0.001 0.000 0.922 17 Q HN 0.788 nan 8.270 nan 0.000 0.445 18 T N 0.911 115.462 114.554 -0.005 0.000 2.770 18 T HA -0.123 4.258 4.350 0.052 0.000 0.263 18 T C 1.419 176.113 174.700 -0.010 0.000 1.039 18 T CA 1.264 63.359 62.100 -0.008 0.000 1.142 18 T CB -0.079 68.784 68.868 -0.007 0.000 0.868 18 T HN 0.338 nan 8.240 nan 0.000 0.435 19 E N 0.858 121.053 120.200 -0.008 0.000 2.106 19 E HA 0.018 4.400 4.350 0.052 0.000 0.192 19 E C 2.221 178.814 176.600 -0.011 0.000 0.984 19 E CA 0.456 56.850 56.400 -0.010 0.000 0.806 19 E CB -0.190 29.506 29.700 -0.007 0.000 0.750 19 E HN 0.310 nan 8.360 nan 0.000 0.458 20 L N 0.866 122.084 121.223 -0.008 0.000 1.994 20 L HA -0.218 4.153 4.340 0.052 0.000 0.208 20 L C 2.460 179.321 176.870 -0.015 0.000 1.071 20 L CA 1.535 56.370 54.840 -0.008 0.000 0.745 20 L CB -0.434 41.625 42.059 -0.001 0.000 0.892 20 L HN 0.155 nan 8.230 nan 0.000 0.431 21 A N -0.616 122.194 122.820 -0.016 0.000 1.873 21 A HA -0.259 4.093 4.320 0.052 0.000 0.218 21 A C 2.206 179.767 177.584 -0.038 0.000 1.193 21 A CA 2.612 54.633 52.037 -0.027 0.000 0.629 21 A CB -1.170 17.816 19.000 -0.022 0.000 0.826 21 A HN 0.523 nan 8.150 nan 0.000 0.447 22 T N 0.141 114.677 114.554 -0.030 0.000 2.622 22 T HA -0.163 4.219 4.350 0.052 0.000 0.266 22 T C 1.894 176.574 174.700 -0.035 0.000 1.047 22 T CA 1.744 63.825 62.100 -0.032 0.000 1.159 22 T CB -0.291 68.563 68.868 -0.023 0.000 0.863 22 T HN 0.543 nan 8.240 nan 0.000 0.422 23 K N 1.046 121.430 120.400 -0.028 0.000 2.211 23 K HA 0.005 4.356 4.320 0.052 0.000 0.204 23 K C 2.338 178.919 176.600 -0.032 0.000 1.047 23 K CA 1.199 57.471 56.287 -0.026 0.000 0.935 23 K CB -0.157 32.330 32.500 -0.021 0.000 0.728 23 K HN 0.319 nan 8.250 nan 0.000 0.452 24 A N 0.213 123.010 122.820 -0.039 0.000 2.115 24 A HA 0.228 4.579 4.320 0.052 0.000 0.211 24 A C 1.322 178.855 177.584 -0.086 0.000 1.169 24 A CA 0.714 52.724 52.037 -0.046 0.000 0.787 24 A CB 0.093 19.074 19.000 -0.031 0.000 0.858 24 A HN 0.339 nan 8.150 nan 0.000 0.474 25 G N -0.450 108.292 108.800 -0.097 0.000 2.225 25 G HA2 -0.025 3.966 3.960 0.052 0.000 0.264 25 G HA3 -0.025 3.966 3.960 0.052 0.000 0.264 25 G C 0.205 174.965 174.900 -0.234 0.000 1.060 25 G CA 0.712 45.730 45.100 -0.138 0.000 0.833 25 G HN 1.773 nan 8.290 nan 0.000 0.498 26 V N -4.454 115.342 119.914 -0.197 0.000 3.155 26 V HA 0.881 5.033 4.120 0.052 0.000 0.313 26 V C 0.403 176.435 176.094 -0.103 0.000 1.162 26 V CA -1.873 60.291 62.300 -0.226 0.000 1.048 26 V CB 1.490 33.190 31.823 -0.205 0.000 1.092 26 V HN 0.270 nan 8.190 nan 0.000 0.447 27 K N 1.027 121.389 120.400 -0.064 0.000 2.350 27 K HA 0.213 4.565 4.320 0.052 0.000 0.279 27 K C 0.833 177.428 176.600 -0.010 0.000 1.027 27 K CA -0.261 56.011 56.287 -0.025 0.000 0.969 27 K CB 0.763 33.263 32.500 -0.001 0.000 0.954 27 K HN 0.722 nan 8.250 nan 0.000 0.474 28 Q N 2.138 121.931 119.800 -0.010 0.000 2.291 28 Q HA -0.243 4.128 4.340 0.052 0.000 0.206 28 Q C 1.646 177.647 176.000 0.003 0.000 0.976 28 Q CA 1.591 57.391 55.803 -0.005 0.000 0.875 28 Q CB 0.225 28.959 28.738 -0.007 0.000 0.927 28 Q HN 0.654 nan 8.270 nan 0.000 0.450 29 Q N -0.869 118.935 119.800 0.006 0.000 2.435 29 Q HA -0.024 4.348 4.340 0.052 0.000 0.207 29 Q C 1.502 177.513 176.000 0.018 0.000 0.956 29 Q CA 0.771 56.581 55.803 0.010 0.000 0.917 29 Q CB 0.265 29.009 28.738 0.011 0.000 0.997 29 Q HN 0.154 nan 8.270 nan 0.000 0.497 30 S N 0.282 115.997 115.700 0.025 0.000 2.425 30 S HA 0.014 4.515 4.470 0.052 0.000 0.225 30 S C 1.722 176.341 174.600 0.033 0.000 1.024 30 S CA 0.385 58.611 58.200 0.043 0.000 0.951 30 S CB 0.093 63.337 63.200 0.074 0.000 0.796 30 S HN 0.395 nan 8.310 nan 0.000 0.498 31 I N 2.168 122.751 120.570 0.022 0.000 2.233 31 I HA -0.129 4.072 4.170 0.052 0.000 0.243 31 I C 2.401 178.523 176.117 0.008 0.000 1.093 31 I CA 1.224 62.532 61.300 0.014 0.000 1.380 31 I CB -1.562 36.443 38.000 0.009 0.000 1.067 31 I HN 0.384 nan 8.210 nan 0.000 0.413 32 Q N 0.835 120.639 119.800 0.007 0.000 2.077 32 Q HA -0.190 4.181 4.340 0.052 0.000 0.206 32 Q C 2.430 178.431 176.000 0.002 0.000 0.989 32 Q CA 1.406 57.211 55.803 0.003 0.000 0.853 32 Q CB -0.311 28.429 28.738 0.003 0.000 0.907 32 Q HN 0.471 nan 8.270 nan 0.000 0.418 33 L N 0.250 121.476 121.223 0.005 0.000 2.083 33 L HA -0.203 4.168 4.340 0.052 0.000 0.209 33 L C 2.345 179.213 176.870 -0.003 0.000 1.083 33 L CA 1.011 55.853 54.840 0.002 0.000 0.752 33 L CB -0.409 41.655 42.059 0.008 0.000 0.899 33 L HN 0.274 nan 8.230 nan 0.000 0.433 34 I N -0.517 120.052 120.570 -0.002 0.000 2.233 34 I HA -0.232 3.970 4.170 0.052 0.000 0.243 34 I C 2.379 178.485 176.117 -0.018 0.000 1.093 34 I CA 1.219 62.511 61.300 -0.012 0.000 1.380 34 I CB -0.304 37.691 38.000 -0.009 0.000 1.067 34 I HN 0.209 nan 8.210 nan 0.000 0.413 35 E N 1.064 121.258 120.200 -0.011 0.000 2.150 35 E HA -0.139 4.242 4.350 0.052 0.000 0.193 35 E C 1.979 178.572 176.600 -0.012 0.000 0.985 35 E CA 1.103 57.496 56.400 -0.012 0.000 0.814 35 E CB -0.129 29.568 29.700 -0.006 0.000 0.752 35 E HN 0.487 nan 8.360 nan 0.000 0.466 36 A N 0.351 123.165 122.820 -0.009 0.000 2.259 36 A HA 0.258 4.610 4.320 0.052 0.000 0.208 36 A C 1.661 179.238 177.584 -0.012 0.000 1.201 36 A CA 0.691 52.722 52.037 -0.009 0.000 0.824 36 A CB -0.444 18.553 19.000 -0.005 0.000 0.838 36 A HN 0.314 nan 8.150 nan 0.000 0.485 37 G N -1.584 107.205 108.800 -0.017 0.000 2.166 37 G HA2 -0.311 3.681 3.960 0.052 0.000 0.260 37 G HA3 -0.311 3.681 3.960 0.052 0.000 0.260 37 G C 0.975 175.863 174.900 -0.020 0.000 0.986 37 G CA 0.670 45.756 45.100 -0.022 0.000 0.683 37 G HN 0.583 nan 8.290 nan 0.000 0.527 38 V N 0.640 120.545 119.914 -0.015 0.000 2.255 38 V HA -0.004 4.147 4.120 0.052 0.000 0.243 38 V C 1.925 178.009 176.094 -0.016 0.000 1.038 38 V CA 2.362 64.655 62.300 -0.013 0.000 1.008 38 V CB -0.558 31.261 31.823 -0.007 0.000 0.645 38 V HN 0.558 nan 8.190 nan 0.000 0.449 39 T N 1.221 115.765 114.554 -0.016 0.000 2.739 39 T HA 0.208 4.590 4.350 0.052 0.000 0.298 39 T C 0.813 175.492 174.700 -0.035 0.000 0.929 39 T CA -0.505 61.583 62.100 -0.021 0.000 1.014 39 T CB 1.057 69.918 68.868 -0.010 0.000 0.914 39 T HN 0.196 nan 8.240 nan 0.000 0.509 40 K N 2.229 122.605 120.400 -0.040 0.000 2.137 40 K HA 0.012 4.363 4.320 0.052 0.000 0.202 40 K C 1.103 177.660 176.600 -0.073 0.000 1.052 40 K CA 0.721 56.974 56.287 -0.055 0.000 0.961 40 K CB 0.172 32.645 32.500 -0.045 0.000 0.741 40 K HN 0.470 nan 8.250 nan 0.000 0.452 41 R N 2.034 122.497 120.500 -0.061 0.000 2.402 41 R HA 0.329 4.701 4.340 0.052 0.000 0.290 41 R C -2.802 173.459 176.300 -0.065 0.000 1.321 41 R CA -2.081 53.976 56.100 -0.071 0.000 1.283 41 R CB -0.479 29.786 30.300 -0.058 0.000 1.111 41 R HN -0.143 nan 8.270 nan 0.000 0.578 42 P HA 0.185 nan 4.420 nan 0.000 0.268 42 P C 0.369 177.622 177.300 -0.078 0.000 1.204 42 P CA -0.341 62.735 63.100 -0.040 0.000 0.768 42 P CB 1.331 33.025 31.700 -0.010 0.000 0.842 43 R N 2.006 122.425 120.500 -0.135 0.000 2.066 43 R HA -0.026 4.346 4.340 0.052 0.000 0.232 43 R C 0.717 176.730 176.300 -0.478 0.000 1.131 43 R CA 1.334 57.210 56.100 -0.374 0.000 0.955 43 R CB -0.292 29.660 30.300 -0.579 0.000 0.851 43 R HN 0.393 nan 8.270 nan 0.000 0.432 44 F N 0.842 120.812 119.950 0.033 0.000 2.987 44 F HA 0.183 4.740 4.527 0.049 0.000 0.302 44 F C 0.932 176.772 175.800 0.067 0.000 1.221 44 F CA -0.494 57.543 58.000 0.061 0.000 1.307 44 F CB 0.315 39.346 39.000 0.051 0.000 1.108 44 F HN 0.053 nan 8.300 nan 0.000 0.521 45 L N 0.104 121.417 121.223 0.149 0.000 2.079 45 L HA -0.202 4.170 4.340 0.052 0.000 0.210 45 L C 2.333 179.286 176.870 0.139 0.000 1.081 45 L CA 1.814 56.718 54.840 0.106 0.000 0.752 45 L CB -0.570 41.513 42.059 0.040 0.000 0.896 45 L HN 0.359 nan 8.230 nan 0.000 0.433 46 F N 0.474 120.468 119.950 0.072 0.000 2.046 46 F HA -0.288 4.253 4.527 0.024 0.000 0.297 46 F C 2.275 178.127 175.800 0.087 0.000 1.123 46 F CA 2.079 60.124 58.000 0.076 0.000 1.199 46 F CB -0.119 38.924 39.000 0.072 0.000 0.972 46 F HN 0.120 nan 8.300 nan 0.000 0.474 47 E N 0.773 121.072 120.200 0.164 0.000 2.085 47 E HA -0.198 4.183 4.350 0.052 0.000 0.194 47 E C 2.193 178.779 176.600 -0.024 0.000 0.994 47 E CA 1.814 58.251 56.400 0.060 0.000 0.801 47 E CB -0.529 29.261 29.700 0.149 0.000 0.743 47 E HN 0.525 nan 8.360 nan 0.000 0.453 48 I N 0.565 121.154 120.570 0.032 0.000 2.179 48 I HA -0.301 3.900 4.170 0.052 0.000 0.242 48 I C 2.281 178.383 176.117 -0.026 0.000 1.088 48 I CA 1.186 62.494 61.300 0.013 0.000 1.357 48 I CB -0.351 37.677 38.000 0.047 0.000 1.051 48 I HN 0.107 nan 8.210 nan 0.000 0.409 49 A N 0.515 123.300 122.820 -0.059 0.000 1.933 49 A HA -0.194 4.158 4.320 0.052 0.000 0.218 49 A C 2.344 179.847 177.584 -0.134 0.000 1.175 49 A CA 1.368 53.365 52.037 -0.066 0.000 0.628 49 A CB -0.397 18.554 19.000 -0.082 0.000 0.814 49 A HN 0.263 nan 8.150 nan 0.000 0.444 50 M N -0.310 119.134 119.600 -0.260 0.000 2.086 50 M HA -0.118 4.394 4.480 0.052 0.000 0.261 50 M C 2.505 178.738 176.300 -0.112 0.000 1.067 50 M CA 1.672 56.829 55.300 -0.239 0.000 1.116 50 M CB -1.584 30.826 32.600 -0.317 0.000 1.348 50 M HN 0.476 nan 8.290 nan 0.000 0.407 51 A N -0.254 122.518 122.820 -0.079 0.000 2.019 51 A HA -0.077 4.275 4.320 0.052 0.000 0.219 51 A C 2.080 179.648 177.584 -0.027 0.000 1.164 51 A CA 1.103 53.114 52.037 -0.042 0.000 0.644 51 A CB -0.751 18.231 19.000 -0.030 0.000 0.805 51 A HN 0.508 nan 8.150 nan 0.000 0.449 52 L N -1.069 120.144 121.223 -0.018 0.000 2.611 52 L HA 0.118 4.490 4.340 0.052 0.000 0.229 52 L C -0.173 176.692 176.870 -0.007 0.000 1.137 52 L CA -0.145 54.700 54.840 0.008 0.000 0.901 52 L CB -0.728 41.363 42.059 0.053 0.000 1.098 52 L HN 0.464 nan 8.230 nan 0.000 0.456 53 N N 0.486 119.166 118.700 -0.033 0.000 2.699 53 N HA -0.197 4.574 4.740 0.052 0.000 0.256 53 N C -0.258 175.218 175.510 -0.056 0.000 0.993 53 N CA 0.542 53.563 53.050 -0.048 0.000 0.759 53 N CB -0.976 37.484 38.487 -0.046 0.000 0.906 53 N HN 0.591 nan 8.380 nan 0.000 0.541 54 C N -2.268 117.013 119.300 -0.032 0.000 3.323 54 C HA 0.580 5.071 4.460 0.052 0.000 0.324 54 C C -0.535 174.484 174.990 0.048 0.000 1.428 54 C CA -1.340 57.666 59.018 -0.020 0.000 1.368 54 C CB 1.938 29.698 27.740 0.033 0.000 1.731 54 C HN 0.344 nan 8.230 nan 0.000 0.455 55 D N 1.533 122.001 120.400 0.113 0.000 2.312 55 D HA 0.322 4.994 4.640 0.052 0.000 0.252 55 D C -1.491 174.959 176.300 0.250 0.000 1.150 55 D CA -1.225 52.874 54.000 0.165 0.000 0.870 55 D CB 1.822 42.723 40.800 0.168 0.000 1.153 55 D HN 0.332 nan 8.370 nan 0.000 0.457 56 P HA -0.149 nan 4.420 nan 0.000 0.215 56 P C 1.686 179.075 177.300 0.147 0.000 1.153 56 P CA 0.511 63.695 63.100 0.141 0.000 0.853 56 P CB 0.322 32.127 31.700 0.175 0.000 0.788 57 V N -0.994 119.045 119.914 0.208 0.000 2.255 57 V HA -0.224 3.928 4.120 0.052 0.000 0.247 57 V C 2.254 178.494 176.094 0.243 0.000 1.051 57 V CA 1.962 64.420 62.300 0.263 0.000 1.018 57 V CB -1.573 30.404 31.823 0.256 0.000 0.641 57 V HN 0.168 nan 8.190 nan 0.000 0.445 58 W N 0.451 121.809 121.300 0.097 0.000 2.321 58 W HA -0.255 4.430 4.660 0.041 0.000 0.306 58 W C 2.132 178.671 176.519 0.034 0.000 1.217 58 W CA 2.006 59.392 57.345 0.069 0.000 1.257 58 W CB -0.453 29.031 29.460 0.039 0.000 1.145 58 W HN 0.220 nan 8.180 nan 0.000 0.509 59 L N 1.094 122.207 121.223 -0.183 0.000 2.046 59 L HA -0.183 4.188 4.340 0.052 0.000 0.208 59 L C 2.603 179.188 176.870 -0.475 0.000 1.077 59 L CA 2.713 57.240 54.840 -0.522 0.000 0.747 59 L CB -1.454 40.540 42.059 -0.109 0.000 0.896 59 L HN 0.224 nan 8.230 nan 0.000 0.432 60 Q N -1.633 117.954 119.800 -0.356 0.000 2.049 60 Q HA -0.167 4.204 4.340 0.052 0.000 0.198 60 Q C 1.686 177.282 176.000 -0.673 0.000 0.971 60 Q CA 2.070 57.548 55.803 -0.542 0.000 0.833 60 Q CB -0.248 28.077 28.738 -0.689 0.000 0.896 60 Q HN 0.664 nan 8.270 nan 0.000 0.434 61 Y N -2.312 117.898 120.300 -0.151 0.000 2.462 61 Y HA 0.360 4.936 4.550 0.043 0.000 0.253 61 Y C 1.316 177.118 175.900 -0.164 0.000 1.095 61 Y CA 0.056 58.084 58.100 -0.120 0.000 1.283 61 Y CB 1.083 39.513 38.460 -0.050 0.000 1.138 61 Y HN 0.221 nan 8.280 nan 0.000 0.522 62 G N 1.354 110.036 108.800 -0.197 0.000 2.132 62 G HA2 -0.273 3.718 3.960 0.052 0.000 0.234 62 G HA3 -0.273 3.718 3.960 0.052 0.000 0.234 62 G C 0.237 175.174 174.900 0.062 0.000 0.989 62 G CA 0.397 45.327 45.100 -0.283 0.000 0.676 62 G HN 0.443 nan 8.290 nan 0.000 0.522 63 T N 0.000 114.669 114.554 0.192 0.000 0.000 63 T HA 0.000 4.381 4.350 0.052 0.000 0.000 63 T CA 0.000 62.260 62.100 0.267 0.000 0.000 63 T CB 0.000 68.960 68.868 0.154 0.000 0.000 63 T HN 0.000 nan 8.240 nan 0.000 0.000